5-amino-1-(1,3-benzoxazol-2-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile

• ChemBase ID: 43287
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c1cccc2c1oc(n2)N1C(=C(CN1)C#N)N
• Canonical SMILES: N#CC1=C(N)N(NC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C11H9N5O/c12-5-7-6-14-16(10(7)13)11-15-8-3-1-2-4-9(8)17-11/h1-4,14H,6,13H2
• InChIKey: DVCKMBGSVVAYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(1,3-benzoxazol-2-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(1,3-benzoxazol-2-yl)-2,3-dihydropyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(1,3-benzoxazol-2-yl)-2,3-dihydro-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD10758073
• PubChem SID: 162048050
• PubChem CID: 25918998

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0942328
• LogD (pH = 7.4): 1.0960128
• Log P: 1.0960356
• Molar Refractivity: 90.8295 cm^3
• Polarizability: 23.761147 Å^3
• Polar Surface Area: 91.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%